High-pressure structure prediction and high-temperature structural stability of periclase

Song Ting; Sun Xiao-Wei; Wei Xiao-Ping; Ouyang Yu-Hua; Zhang Chun-Lin; Guo Peng; Zhao Wei

doi:10.7498/aps.68.20190204

Abstract

Periclase is the terminal component of the ferropericlase, and its chemical composition is MgO. It is well known that there exists a huge difference between the melting curves of MgO determined experimentally and theoretically. A feasible way to clarify the nature of the melting temperature is to investigate the possible new phase of MgO. Meanwhile, it is very important to study the new phase and the influence of temperature on structural stability of MgO in high-pressure condensed matter physics and geophysics. In the present work, we study in detail the phase stability and the possible existing structures of MgO, which include the structure predicted by particle swarm optimization algorithm through using the first-principles pseudopotential density functional method. We find that MgO crystallizes into a rocksalt structure in a pressure range from 0 to 580 GPa and that the CsCl-type structure is of a high-pressure phase at up to 800 GPa. Although an NiAs-type hexagonal phase perhaps explains the volume discontinuity at (170 ± 10) GPa along the MgO Hugoniot in a shock-compression experiment (Zhang L, Fei Y W 2008 Geophys. Res. Lett. 35 L13302) and a wurtzite phase perhaps explains the huge difference between the melting curves of MgO determined experimentally and theoretically (Aguado A, Madden P A 2005 Phys. Rev. Lett. 94 068501), neither of them is existent in the entire range of pressures studied, according to the thermodynamic stability calculations. The calculations of phonon spectra indicate that the B3, B4, B8₁, B8₂, and P3m1 phases of MgO are dynamically stable at zero pressure. That is to say, all of the predicted structures are the metastable structures of MgO. In addition, the high-temperature structural stability of MgO is investigated by using very similar Lewis-Catlow and Stoneham-Sangster shell model potential based on the classical molecular dynamics (MD) simulations. In order to take into account the non-central force in crystal, the breathing shell model is also introduced in simulation. The thermodynamic melting curves are estimated on the basis of the thermal instability MD simulations and compared with the available experimental data and other theoretical results in the pressure range of 0－150 GPa.

Keywords:

Authors and contacts

School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China

Corresponding author: Sun Xiao-Wei, sunxw_lzjtu@yeah.net

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11464027, 51562021), the Excellent Research Team of Lanzhou Jiaotong University, China (Grant No. 201803), and the Foundation of A Hundred Youth Talents Training Program of Lanzhou Jiaotong University, China.

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References

[1]	Wood B J, Nell J 1991 Nature 351 309 Google Scholar
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[52]	Luo S N, Strachan A, Swift D C 2004 J. Chem. Phys. 120 11640 Google Scholar

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图 1 模拟得到的零温下MgO岩盐结构的体积比率随压力的变化及和实验结果的比较

Figure 1. Volume ratios of MgO with NaCl-type structure under pressures at zero temperature, in comparison with the experimental data.

DownLoad: Full-Size Img PowerPoint

图 2 MgO晶体的可能结构(其中大球代表Mg原子, 小球代表O原子)　(a) B1; (b) B2; (c) B3; (d) B4; (e) B8₁; (f) B8₂; (g) P3m1

Figure 2. Probable crystal structures of MgO (the large and small spheres represent magnesium and oxygen atoms, respectively): (a) B1; (b) B2; (c) B3; (d) B4; (e) B8₁; (f) B8₂; (g) P3m1.

DownLoad: Full-Size Img PowerPoint

图 3 计算得到的MgO晶体在零温下的B1, B2, B3, B4, B8₁, B8₂和P3m1各可能结构的相对焓随压力的变化

Figure 3. Calculated relative enthalpies of MgO with B1, B2, B3, B4, B8₁, B8₂ and P3m1 phases as a function of pressure at zero temperature.

DownLoad: Full-Size Img PowerPoint

图 4 计算得到的MgO晶体B1 (a), B3 (b), B4 (c), B8₁ (d), B8₂ (e), P3m1 (f)和B2 (g)结构在零压下的声子谱和B2结构在相变压力为580 GPa下的声子谱(h)

Figure 4. Calculated phonon spectra of MgO with B1 (a), B3 (b), B4 (c), B8₁ (d), B8₂ (e), P3m1 (f) and B2 (g) phases at 0 GPa and with B2 phase at 580 GPa (h).

DownLoad: Full-Size Img PowerPoint

图 5 分子动力学模拟得到的零压下的MgO岩盐结构的体积随温度的变化

Figure 5. Molecular dynamics calculated volume of MgO with NaCl-type structure as a function of temperature at zero pressure.

DownLoad: Full-Size Img PowerPoint

图 6 分子动力学模拟得到的零压下的MgO岩盐结构的总能随温度的变化

Figure 6. Molecular dynamics calculated total energy of MgO with NaCl-type structure as a function of temperature at zero pressure.

DownLoad: Full-Size Img PowerPoint

图 7 分子动力学模拟得到的MgO岩盐结构压力达150 GPa的熔化相图

Figure 7. Molecular dynamics calculated melting phase diagram of MgO with NaCl-type structure as a function of pressure up to 150 GPa.

DownLoad: Full-Size Img PowerPoint

表 1 岩盐结构的MgO晶体特性模拟的短程对势参数

Table 1. Parameters of the short-range pair potentials for simulation of MgO crystal properties with NaCl-type structure.

	Parameter	SM-SS	SM-LC	BSM	BG
Mg-O	A_ij/eV	1346.6	821.6	1822.0	929.69
	ρ_ij/Å	0.2984	0.3243	0.32448	0.29909
	C_ij/eV·Å⁶	0.0	0.0	0.0	0.0
O-O	A_ij/eV	22764.4	22764.4	17.22556	4870.0
	ρ_ij/Å	0.149	0.149	0.65664	0.267
	C_ij/eV·Å⁶	20.37	20.37	1.1×10^–7	77.0

DownLoad: CSV

表 2 岩盐结构的MgO晶体特性模拟的壳层及呼吸壳层参数

Table 2. Shell and breathing shell parameters of MgO crystal characteristic simulation with NaCl-type structure.

Parameter	SM-SS	SM-LC	BSM
Y/ \|e\|	–2.9345	2.0000	–3.42274
k/ eV·Å^–2	51.71	15.74	113.58
K/ eV·Å^–2			298.304

DownLoad: CSV

map

[1]	Wood B J, Nell J 1991 Nature 351 309 Google Scholar
[2]	Fei Y W 1999 Am. Meniral. 84 272
[3]	Zhang L, Fei Y W 2008 Geophys. Res. Lett. 35 L13302 Google Scholar
[4]	Francis M F, Taylor C D 2013 Phys. Rev. B 87 075450 Google Scholar
[5]	Hong N V, Lan M T, Hung P K 2012 High Pressure Res. 32 509 Google Scholar
[6]	Aguado A, Madden P A 2005 Phys. Rev. Lett. 94 068501 Google Scholar
[7]	Yan Q, Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Scheffler M, van de Walle C G 2012 Appl. Phys. Lett. 101 152105 Google Scholar
[8]	Joshi K, Sharma B, Paliwal U, Barbiellini B 2012 J. Mater. Sci. 47 7549 Google Scholar
[9]	Duffy T S, Hemley R J, Mao H K 1995 Phys. Rev. Lett. 74 1371 Google Scholar
[10]	Song T, Sun X W, Liu Z J, Kong B, Quan W L, Fu Z J, Li J F, Tian J H 2012 Phys. Scr. 85 045702 Google Scholar
[11]	Sims C E, Barrera G D, Allan N L, Mackrodt W C 1998 Phys. Rev. B 57 11164 Google Scholar
[12]	Oganov A R, Gillan M J, Price G D 2003 J. Chem. Phys. 118 10174 Google Scholar
[13]	Zerr A, Boehler R 1994 Nature 371 506 Google Scholar
[14]	Anderson O L, Duba A 1997 J. Geophys. Res. 102 22659 Google Scholar
[15]	Sun X W, Chen Q F, Chu Y D, Wang C W 2005 Physica B 370 186 Google Scholar
[16]	Dubrovinsky L, Dubrovinskaia N, Prakapenka V B, Abakumov A M 2012 Nature Communs. 3 1163 Google Scholar
[17]	Wang Y C, Lü J, Zhu L, Ma Y M 2010 Phys. Rev. B 82 094116 Google Scholar
[18]	Lü J, Wang Y C, Zhu L, Ma Y M 2011 Phys. Rev. Lett. 106 015503 Google Scholar
[19]	Li Y, Hao J, Liu H, Li Y, Ma Y 2014 J. Chem. Phys. 140 174712 Google Scholar
[20]	Drozdov A P, Eremets M I, Troyan I A, Ksenofontov V, Shylin S I 2015 Nature 525 73 Google Scholar
[21]	Peng F, Sun Y, Pickard C J, Needs R J, Wu Q, Ma Y 2017 Phys. Rev. Lett. 119 107001 Google Scholar
[22]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[23]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[24]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[25]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[26]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 Phys. Condens. Matter. 14 2717 Google Scholar
[27]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Phys. Rev. Lett. 100 136406 Google Scholar
[28]	Vanderbilt D 1990 Phys. Rev. B 41 7892 Google Scholar
[29]	Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768 Google Scholar
[30]	Gonze X, Lee C 1997 Phys. Rev B. 55 10355 Google Scholar
[31]	Fincham D 1992 Mol. Sim. 8 165 Google Scholar
[32]	Dick B G, Overhauser A W 1958 Phys. Rev. 112 90 Google Scholar
[33]	Lewis G V, Catlow C R A 1985 J. Phys. C: Solid State Phys. 18 1149 Google Scholar
[34]	Stoneham A M, Sangster M J L 1985 Phil. Mag. B 52 717 Google Scholar
[35]	Catlow C R A, Faux I D, Norgett M J 1976 J. Phys. C: Solid State Phys. 9 419
[36]	Henkelman G, Uberuaga B P, Harris D J, Harding J H, Allan N L 2005 Phys. Rev. B 72 115437 Google Scholar
[37]	Mao H K, Bell P M 1979 J. Geophys. Res. 84 4533 Google Scholar
[38]	Song T, Sun X W, Wang R F, Lu H W, Tian J H 2011 Physica B 406 293 Google Scholar
[39]	Sun X W, Song T, Chu Y D, Liu Z J, Zhang Z R, Chen Q F 2010 Solid State Commun. 150 1785 Google Scholar
[40]	Jeanloz R, Ahrens T J, Mao H K, Bell P M 1979 Science 206 829 Google Scholar
[41]	Phillips J C 1971 Phys. Rev. Lett. 27 1197 Google Scholar
[42]	van Camp P E, van Doren V E 1996 J. Phys.: Condens. Matter 8 3385 Google Scholar
[43]	Cai Y X, Wu S T, Xu R, Yu J 2006 Phys. Rev. B 73 184104 Google Scholar
[44]	Luo F, Cheng Y, Cai L C, Chen X R 2013 J. Appl. Phys. 113 033517 Google Scholar
[45]	Speziale S, Zha C S, Duffy T S, Hemley R J, Mao H K 2001 J. Geophys. Res. 106 515 Google Scholar
[46]	Lu K, Li Y 1998 Phys. Rev. Lett. 80 4474 Google Scholar
[47]	Riley B 1966 Rev. Int. Hautes Temp. Refract. 3 327
[48]	Tallon J L 1989 Nature 342 658 Google Scholar
[49]	Belonoshko A B, Dubrovinsky L S 1996 Am. Mineral. 81 303 Google Scholar
[50]	Wang Z, Tutti F, Saxena S K 2001 High Temp.-High Press. 33 357 Google Scholar
[51]	Lindemann F A 1910 Z. Phys. 11 609
[52]	Luo S N, Strachan A, Swift D C 2004 J. Chem. Phys. 120 11640 Google Scholar

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